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Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations

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Abstract

This work reports hydrogen bonding interaction in linear formaldehyde oligomers using density functional theory method. Many-body analysis technique has been used to study the various interactions in these oligomers and to obtain % contributions from individual many-body energy terms to the binding energies of these oligomers. Co-operativity effects are studied using different indicators viz. hydrogen bond strength, inter- and intramolecular distances, dissociation energy, dipole co-operativity, energy per hydrogen bond, excess energy and non-additive energy. All these indicators show strong positive hydrogen bond co-operativity in linear formaldehyde oligomers. The dipole moment changes from 2.51 D in monomer to 20.92 D in formaldehyde heptamer.

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Authors and Affiliations

  1. Department of Physics, Shri Siddheshwar College, Majalgaon, 431131, India

    Vinayak Deshmukh

  2. Department of Chemistry and Biochemistry, National Chung-Cheng University, ChiaYi, 621, Taiwan

    Shyi-Long Lee

  3. Department of Physics, The Institute of Science, FORT, Mumbai, 400032, India

    Ajay Chaudhari

Authors
  1. Vinayak Deshmukh
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  2. Shyi-Long Lee
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  3. Ajay Chaudhari
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Correspondence to Ajay Chaudhari.

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Deshmukh, V., Lee, SL. & Chaudhari, A. Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations. J Mol Model 18, 3723–3729 (2012). https://doi.org/10.1007/s00894-012-1380-9

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  • DOI: https://doi.org/10.1007/s00894-012-1380-9

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